2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 400555
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)N(CCC2)CCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C20H28N4O2/c1-2-9-23-10-4-7-20(19(23)26)8-11-24(13-20)18-15(17(21)25)12-14-5-3-6-16(14)22-18/h12H,2-11,13H2,1H3,(H2,21,25)
• InChIKey: KNZOZXFYOYIEPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.059951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4150385
• LogD (pH = 7.4): 2.0046823
• Log P: 2.021556
• 摩尔折射率: 102.0645 cm^3
• 极化性: 38.067776 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.52
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4